4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide

C21H19BrClN5O3S — CID 122184938

IUPAC4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIInChI=1S/C21H19BrClN5O3S/c1-12-20(21(23)28(25-12)16-7-9-17(10-8-16)32(24,30)31)19-11-18(26-27(19)13(2)29)14-3-5-15(22)6-4-14/h3-10,19H,11H2,1-2H3,(H2,24,30,31)
InChIKeyUVMGQWWSRIRLSL-UHFFFAOYSA-N
MW536.84 g/mol
LogP3.94
Rot. Bonds4

About 4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide

4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide (PubChem CID 122184938) has the molecular formula C21H19BrClN5O3S and a molecular weight of 536.84 g/mol. Its IUPAC name is 4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
PubChem CID122184938
Molecular FormulaC21H19BrClN5O3S
Molecular Weight536.84 g/mol
Exact Mass535.01
IUPAC Name4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIInChI=1S/C21H19BrClN5O3S/c1-12-20(21(23)28(25-12)16-7-9-17(10-8-16)32(24,30)31)19-11-18(26-27(19)13(2)29)14-3-5-15(22)6-4-14/h3-10,19H,11H2,1-2H3,(H2,24,30,31)
InChIKeyUVMGQWWSRIRLSL-UHFFFAOYSA-N
XLogP3.94
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.84
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide (CID 122184938) is 4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide is CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl.
What is the InChIKey of 4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
The InChIKey is UVMGQWWSRIRLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN5O3S/c1-12-20(21(23)28(25-12)16-7-9-17(10-8-16)32(24,30)31)19-11-18(26-27(19)13(2)29)14-3-5-15(22)6-4-14/h3-10,19H,11H2,1-2H3,(H2,24,30,31).
What are the key properties of 4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide has a molecular weight of 536.84 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 122184938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).